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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
CL6 CL6 '1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]' non-polymer 42 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CL6
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CL6 CLAY CL CL 0.000 0.000 0.000 0.000
CL6 CAX C CR6 0.000 0.485 1.657 0.009
CL6 CAW C CR6 0.000 -0.304 2.694 0.319
CL6 CAU C CR16 0.000 0.009 4.002 0.345
CL6 HAU H H 0.000 -0.715 4.762 0.613
CL6 CAS C CR16 0.000 1.325 4.317 0.006
CL6 HAS H H 0.000 1.651 5.350 0.005
CL6 CAT C CR16 0.000 2.220 3.302 -0.332
CL6 HAT H H 0.000 3.242 3.547 -0.595
CL6 CAV C CR16 0.000 1.800 1.972 -0.330
CL6 HAV H H 0.000 2.496 1.184 -0.591
CL6 CAR C CT 0.000 -1.829 2.376 0.715
CL6 NAO N NR5 0.000 -2.575 3.688 1.002
CL6 CAP C CR15 0.000 -3.026 4.008 2.193
CL6 HAP H H 0.000 -2.965 3.453 3.121
CL6 CAQ C CR15 0.000 -3.599 5.234 1.949
CL6 HAQ H H 0.000 -4.092 5.840 2.699
CL6 NAN N NRD5 0.000 -3.464 5.591 0.631
CL6 CAM C CR15 0.000 -2.814 4.591 0.079
CL6 HAM H H 0.000 -2.525 4.523 -0.963
CL6 CAL C CR6 0.000 -1.570 1.588 2.091
CL6 CAJ C CR16 0.000 -0.813 2.228 2.994
CL6 HAJ H H 0.000 -0.404 3.214 2.808
CL6 CAH C CR16 0.000 -0.587 1.544 4.189
CL6 HAH H H 0.000 0.014 1.997 4.968
CL6 CAG C CR16 0.000 -1.136 0.276 4.381
CL6 HAG H H 0.000 -0.960 -0.255 5.309
CL6 CAI C CR16 0.000 -1.910 -0.308 3.378
CL6 HAI H H 0.000 -2.336 -1.292 3.527
CL6 CAK C CR16 0.000 -2.137 0.376 2.184
CL6 HAK H H 0.000 -2.732 -0.044 1.383
CL6 CAC C CR6 0.000 -2.666 1.690 -0.311
CL6 CAA C CR16 0.000 -2.136 1.409 -1.570
CL6 HAA H H 0.000 -1.116 1.689 -1.803
CL6 CAB C CR16 0.000 -2.920 0.767 -2.529
CL6 HAB H H 0.000 -2.508 0.550 -3.506
CL6 CAD C CR16 0.000 -4.233 0.406 -2.229
CL6 HAD H H 0.000 -4.841 -0.093 -2.973
CL6 CAF C CR16 0.000 -4.763 0.687 -0.969
CL6 HAF H H 0.000 -5.783 0.407 -0.737
CL6 CAE C CR16 0.000 -3.980 1.328 -0.010
CL6 HAE H H 0.000 -4.391 1.545 0.968
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
CL6 CLAY n/a CAX START
CL6 CAX CLAY CAW .
CL6 CAW CAX CAR .
CL6 CAU CAW CAS .
CL6 HAU CAU . .
CL6 CAS CAU CAT .
CL6 HAS CAS . .
CL6 CAT CAS CAV .
CL6 HAT CAT . .
CL6 CAV CAT HAV .
CL6 HAV CAV . .
CL6 CAR CAW CAC .
CL6 NAO CAR CAP .
CL6 CAP NAO CAQ .
CL6 HAP CAP . .
CL6 CAQ CAP NAN .
CL6 HAQ CAQ . .
CL6 NAN CAQ CAM .
CL6 CAM NAN HAM .
CL6 HAM CAM . .
CL6 CAL CAR CAJ .
CL6 CAJ CAL CAH .
CL6 HAJ CAJ . .
CL6 CAH CAJ CAG .
CL6 HAH CAH . .
CL6 CAG CAH CAI .
CL6 HAG CAG . .
CL6 CAI CAG CAK .
CL6 HAI CAI . .
CL6 CAK CAI HAK .
CL6 HAK CAK . .
CL6 CAC CAR CAA .
CL6 CAA CAC CAB .
CL6 HAA CAA . .
CL6 CAB CAA CAD .
CL6 HAB CAB . .
CL6 CAD CAB CAF .
CL6 HAD CAD . .
CL6 CAF CAD CAE .
CL6 HAF CAF . .
CL6 CAE CAF HAE .
CL6 HAE CAE . END
CL6 CAX CAV . ADD
CL6 CAC CAE . ADD
CL6 NAO CAM . ADD
CL6 CAL CAK . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
CL6 CAX CLAY single 1.795 0.020
CL6 CAX CAV single 1.390 0.020
CL6 CAW CAX double 1.487 0.020
CL6 CAV CAT double 1.390 0.020
CL6 HAV CAV single 1.083 0.020
CL6 CAT CAS single 1.390 0.020
CL6 HAT CAT single 1.083 0.020
CL6 CAS CAU double 1.390 0.020
CL6 HAS CAS single 1.083 0.020
CL6 CAU CAW single 1.390 0.020
CL6 HAU CAU single 1.083 0.020
CL6 CAR CAW single 1.500 0.020
CL6 CAL CAR single 1.500 0.020
CL6 CAC CAR single 1.500 0.020
CL6 NAO CAR single 1.485 0.020
CL6 CAA CAC double 1.390 0.020
CL6 CAC CAE single 1.390 0.020
CL6 CAE CAF double 1.390 0.020
CL6 HAE CAE single 1.083 0.020
CL6 CAF CAD single 1.390 0.020
CL6 HAF CAF single 1.083 0.020
CL6 CAD CAB double 1.390 0.020
CL6 HAD CAD single 1.083 0.020
CL6 CAB CAA single 1.390 0.020
CL6 HAB CAB single 1.083 0.020
CL6 HAA CAA single 1.083 0.020
CL6 CAP NAO single 1.337 0.020
CL6 NAO CAM single 1.337 0.020
CL6 CAM NAN double 1.350 0.020
CL6 HAM CAM single 1.083 0.020
CL6 NAN CAQ single 1.350 0.020
CL6 CAQ CAP double 1.380 0.020
CL6 HAQ CAQ single 1.083 0.020
CL6 HAP CAP single 1.083 0.020
CL6 CAL CAK single 1.390 0.020
CL6 CAJ CAL double 1.390 0.020
CL6 CAK CAI double 1.390 0.020
CL6 HAK CAK single 1.083 0.020
CL6 CAI CAG single 1.390 0.020
CL6 HAI CAI single 1.083 0.020
CL6 CAG CAH double 1.390 0.020
CL6 HAG CAG single 1.083 0.020
CL6 CAH CAJ single 1.390 0.020
CL6 HAH CAH single 1.083 0.020
CL6 HAJ CAJ single 1.083 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
CL6 CLAY CAX CAW 120.000 3.000
CL6 CLAY CAX CAV 120.000 3.000
CL6 CAW CAX CAV 120.000 3.000
CL6 CAX CAW CAU 120.000 3.000
CL6 CAX CAW CAR 120.000 3.000
CL6 CAU CAW CAR 120.000 3.000
CL6 CAW CAU HAU 120.000 3.000
CL6 CAW CAU CAS 120.000 3.000
CL6 HAU CAU CAS 120.000 3.000
CL6 CAU CAS HAS 120.000 3.000
CL6 CAU CAS CAT 120.000 3.000
CL6 HAS CAS CAT 120.000 3.000
CL6 CAS CAT HAT 120.000 3.000
CL6 CAS CAT CAV 120.000 3.000
CL6 HAT CAT CAV 120.000 3.000
CL6 CAT CAV HAV 120.000 3.000
CL6 CAT CAV CAX 120.000 3.000
CL6 HAV CAV CAX 120.000 3.000
CL6 CAW CAR CAL 109.500 3.000
CL6 CAW CAR NAO 109.500 3.000
CL6 CAW CAR CAC 109.500 3.000
CL6 CAL CAR NAO 109.500 3.000
CL6 CAL CAR CAC 109.500 3.000
CL6 NAO CAR CAC 109.500 3.000
CL6 CAR CAL CAJ 120.000 3.000
CL6 CAR CAL CAK 120.000 3.000
CL6 CAJ CAL CAK 120.000 3.000
CL6 CAL CAJ HAJ 120.000 3.000
CL6 CAL CAJ CAH 120.000 3.000
CL6 HAJ CAJ CAH 120.000 3.000
CL6 CAJ CAH HAH 120.000 3.000
CL6 CAJ CAH CAG 120.000 3.000
CL6 HAH CAH CAG 120.000 3.000
CL6 CAH CAG HAG 120.000 3.000
CL6 CAH CAG CAI 120.000 3.000
CL6 HAG CAG CAI 120.000 3.000
CL6 CAG CAI HAI 120.000 3.000
CL6 CAG CAI CAK 120.000 3.000
CL6 HAI CAI CAK 120.000 3.000
CL6 CAI CAK HAK 120.000 3.000
CL6 CAI CAK CAL 120.000 3.000
CL6 HAK CAK CAL 120.000 3.000
CL6 CAR NAO CAP 108.000 3.000
CL6 CAR NAO CAM 108.000 3.000
CL6 CAP NAO CAM 108.000 3.000
CL6 NAO CAP HAP 126.000 3.000
CL6 NAO CAP CAQ 108.000 3.000
CL6 HAP CAP CAQ 126.000 3.000
CL6 CAP CAQ HAQ 126.000 3.000
CL6 CAP CAQ NAN 108.000 3.000
CL6 HAQ CAQ NAN 126.000 3.000
CL6 CAQ NAN CAM 108.000 3.000
CL6 NAN CAM HAM 126.000 3.000
CL6 NAN CAM NAO 108.000 3.000
CL6 HAM CAM NAO 126.000 3.000
CL6 CAR CAC CAA 120.000 3.000
CL6 CAR CAC CAE 120.000 3.000
CL6 CAA CAC CAE 120.000 3.000
CL6 CAC CAA HAA 120.000 3.000
CL6 CAC CAA CAB 120.000 3.000
CL6 HAA CAA CAB 120.000 3.000
CL6 CAA CAB HAB 120.000 3.000
CL6 CAA CAB CAD 120.000 3.000
CL6 HAB CAB CAD 120.000 3.000
CL6 CAB CAD HAD 120.000 3.000
CL6 CAB CAD CAF 120.000 3.000
CL6 HAD CAD CAF 120.000 3.000
CL6 CAD CAF HAF 120.000 3.000
CL6 CAD CAF CAE 120.000 3.000
CL6 HAF CAF CAE 120.000 3.000
CL6 CAF CAE HAE 120.000 3.000
CL6 CAF CAE CAC 120.000 3.000
CL6 HAE CAE CAC 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
CL6 CONST_1 CLAY CAX CAV CAT 180.000 0.000 0
CL6 CONST_2 CLAY CAX CAW CAR 0.000 0.000 0
CL6 CONST_3 CAX CAW CAU CAS 0.000 0.000 0
CL6 CONST_4 CAW CAU CAS CAT 0.000 0.000 0
CL6 CONST_5 CAU CAS CAT CAV 0.000 0.000 0
CL6 CONST_6 CAS CAT CAV CAX 0.000 0.000 0
CL6 var_1 CAX CAW CAR CAC -59.957 20.000 1
CL6 var_2 CAW CAR CAL CAJ 53.413 20.000 1
CL6 CONST_7 CAR CAL CAK CAI 180.000 0.000 0
CL6 CONST_8 CAR CAL CAJ CAH 180.000 0.000 0
CL6 CONST_9 CAL CAJ CAH CAG 0.000 0.000 0
CL6 CONST_10 CAJ CAH CAG CAI 0.000 0.000 0
CL6 CONST_11 CAH CAG CAI CAK 0.000 0.000 0
CL6 CONST_12 CAG CAI CAK CAL 0.000 0.000 0
CL6 var_3 CAW CAR NAO CAP -113.742 20.000 1
CL6 CONST_13 CAR NAO CAM NAN 180.000 0.000 0
CL6 CONST_14 CAR NAO CAP CAQ 180.000 0.000 0
CL6 CONST_15 NAO CAP CAQ NAN 0.000 0.000 0
CL6 CONST_16 CAP CAQ NAN CAM 0.000 0.000 0
CL6 CONST_17 CAQ NAN CAM NAO 0.000 0.000 0
CL6 var_4 CAW CAR CAC CAA -3.004 20.000 1
CL6 CONST_18 CAR CAC CAE CAF 180.000 0.000 0
CL6 CONST_19 CAR CAC CAA CAB 180.000 0.000 0
CL6 CONST_20 CAC CAA CAB CAD 0.000 0.000 0
CL6 CONST_21 CAA CAB CAD CAF 0.000 0.000 0
CL6 CONST_22 CAB CAD CAF CAE 0.000 0.000 0
CL6 CONST_23 CAD CAF CAE CAC 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CL6 chir_01 CAR CAW CAC NAO positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CL6 plan-1 CAX 0.020
CL6 plan-1 CLAY 0.020
CL6 plan-1 CAV 0.020
CL6 plan-1 CAW 0.020
CL6 plan-1 CAT 0.020
CL6 plan-1 CAS 0.020
CL6 plan-1 CAU 0.020
CL6 plan-1 HAV 0.020
CL6 plan-1 HAT 0.020
CL6 plan-1 HAS 0.020
CL6 plan-1 HAU 0.020
CL6 plan-1 CAR 0.020
CL6 plan-2 CAC 0.020
CL6 plan-2 CAR 0.020
CL6 plan-2 CAE 0.020
CL6 plan-2 CAA 0.020
CL6 plan-2 CAF 0.020
CL6 plan-2 CAD 0.020
CL6 plan-2 CAB 0.020
CL6 plan-2 HAE 0.020
CL6 plan-2 HAF 0.020
CL6 plan-2 HAD 0.020
CL6 plan-2 HAB 0.020
CL6 plan-2 HAA 0.020
CL6 plan-3 NAO 0.020
CL6 plan-3 CAR 0.020
CL6 plan-3 CAM 0.020
CL6 plan-3 CAP 0.020
CL6 plan-3 NAN 0.020
CL6 plan-3 CAQ 0.020
CL6 plan-3 HAM 0.020
CL6 plan-3 HAQ 0.020
CL6 plan-3 HAP 0.020
CL6 plan-4 CAL 0.020
CL6 plan-4 CAR 0.020
CL6 plan-4 CAK 0.020
CL6 plan-4 CAJ 0.020
CL6 plan-4 CAI 0.020
CL6 plan-4 CAG 0.020
CL6 plan-4 CAH 0.020
CL6 plan-4 HAK 0.020
CL6 plan-4 HAI 0.020
CL6 plan-4 HAG 0.020
CL6 plan-4 HAH 0.020
CL6 plan-4 HAJ 0.020
# ------------------------------------------------------
|
